3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	147383de-88bf-4bf2-b784-3453428cce9a
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)OC5C(C(C(CO5)O)O)O)O)O
SMILES (Isomeric)	CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H](C([C@@H](CO5)O)O)O)O)O
InChI	InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13?,19-,21+,22?,24?,25-,29+,30+,31+/m1/s1
InChI Key	ASPIQZXMZNLGRL-BJXYGKQUSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₃₆O₁₄
Molecular Weight	632.60 g/mol
Exact Mass	632.21050582 g/mol
Topological Polar Surface Area (TPSA)	225.00 Å²
XlogP	1.60
Atomic LogP (AlogP)	0.76
H-Bond Acceptor	14
H-Bond Donor	8
Rotatable Bonds	7

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9072	90.72%
Caco-2	-	0.9199	91.99%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6913	69.13%
OATP2B1 inhibitior	-	0.7155	71.55%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9270	92.70%
P-glycoprotein inhibitior	-	0.4533	45.33%
P-glycoprotein substrate	+	0.6459	64.59%
CYP3A4 substrate	+	0.6723	67.23%
CYP2C9 substrate	-	0.6645	66.45%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9322	93.22%
CYP2C9 inhibition	-	0.7645	76.45%
CYP2C19 inhibition	-	0.6991	69.91%
CYP2D6 inhibition	-	0.7610	76.10%
CYP1A2 inhibition	-	0.6271	62.71%
CYP2C8 inhibition	+	0.7071	70.71%
CYP inhibitory promiscuity	-	0.6369	63.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7174	71.74%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9146	91.46%
Skin irritation	-	0.7855	78.55%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.5274	52.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.4100	41.00%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.5770	57.70%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9203	92.03%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.7102	71.02%
Thyroid receptor binding	+	0.5583	55.83%
Glucocorticoid receptor binding	+	0.7179	71.79%
Aromatase binding	+	0.6339	63.39%
PPAR gamma	+	0.7231	72.31%
Honey bee toxicity	-	0.6977	69.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9862	98.62%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.39%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	94.84%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.32%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.19%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.32%	95.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.54%	91.38%
CHEMBL1937	Q92769	Histone deacetylase 2	86.37%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.72%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.67%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.54%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.15%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.12%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.18%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.07%	95.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.